2-[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoic acid

C23H26N2O2S — CID 66597277

IUPAC2-[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CNCC3
InChIInChI=1S/C23H26N2O2S/c1-4-5-16(23(26)27)19-14(3)25-22-21(17-12-24-11-10-18(17)28-22)20(19)15-8-6-13(2)7-9-15/h6-9,16,24H,4-5,10-12H2,1-3H3,(H,26,27)
InChIKeyGCSLEDFZNWMUIO-UHFFFAOYSA-N
MW394.54 g/mol
LogP5.19
Rot. Bonds5

About 2-[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoic acid

2-[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoic acid (PubChem CID 66597277) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 2-[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoic acid.

Molecular Properties

Compound Name2-[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoic acid
PubChem CID66597277
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name2-[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CNCC3
InChIInChI=1S/C23H26N2O2S/c1-4-5-16(23(26)27)19-14(3)25-22-21(17-12-24-11-10-18(17)28-22)20(19)15-8-6-13(2)7-9-15/h6-9,16,24H,4-5,10-12H2,1-3H3,(H,26,27)
InChIKeyGCSLEDFZNWMUIO-UHFFFAOYSA-N
XLogP5.19
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoic acid?
The IUPAC name of 2-[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoic acid (CID 66597277) is 2-[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoic acid.
What is the SMILES notation for 2-[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoic acid?
The canonical SMILES for 2-[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoic acid is CCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CNCC3.
What is the InChIKey of 2-[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoic acid?
The InChIKey is GCSLEDFZNWMUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-4-5-16(23(26)27)19-14(3)25-22-21(17-12-24-11-10-18(17)28-22)20(19)15-8-6-13(2)7-9-15/h6-9,16,24H,4-5,10-12H2,1-3H3,(H,26,27).
What are the key properties of 2-[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoic acid?
2-[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoic acid has a molecular weight of 394.54 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoic acid is sourced from PubChem (CID 66597277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).